CID 16134025

Amino-[[4-[2-[(4-butylphenyl)methylamino]acetyl]piperazin-1-yl]methyl]-dichloro-heptahydroxy-hexaoxo-[?]carboxylic acid

Structural Information

Molecular Formula
C76H72Cl2N10O19
SMILES
CCCCC1=CC=C(C=C1)CNCC(=O)N2CCN(CC2)CC3=C(C=C4[C@H](NC(=O)[C@@H]5[C@@H](C6=CC(=C(C=C6)OC7=CC8=CC(=C7O)OC9=C(C=C(C[C@@H]1C(=O)N[C@@H](C2=CC(=CC(=C2)OC2=C(C=CC(=C2)[C@H](C(=O)N1)N)O)O)C(=O)N[C@H]8C(=O)N[C@H](C1=CC(=C(C=C1)O)C4=C3O)C(=O)N5)C=C9)Cl)Cl)O)C(=O)O)O
InChI
InChI=1S/C76H72Cl2N10O19/c1-2-3-4-35-5-7-36(8-6-35)32-80-33-59(93)88-19-17-87(18-20-88)34-47-53(92)31-46-60(68(47)95)45-25-39(11-13-51(45)90)62-72(99)86-66(75(102)85-65(46)76(103)104)67(94)40-12-16-55(49(78)26-40)107-58-29-42-28-57(69(58)96)106-54-15-9-37(21-48(54)77)22-50-70(97)82-63(73(100)84-64(42)74(101)83-62)41-23-43(89)30-44(24-41)105-56-27-38(10-14-52(56)91)61(79)71(98)81-50/h5-16,21,23-31,50,61-67,80,89-92,94-96H,2-4,17-20,22,32-34,79H2,1H3,(H,81,98)(H,82,97)(H,83,101)(H,84,100)(H,85,102)(H,86,99)(H,103,104)/t50-,61-,62-,63+,64-,65+,66+,67-/m1/s1
InChIKey
NHQQLCZFIRPGKP-ZQERJTKJSA-N
Compound name
(1S,2R,19R,22R,34S,37R,40R,52S)-22-amino-48-[[4-[2-[(4-butylphenyl)methylamino]acetyl]piperazin-1-yl]methyl]-5,15-dichloro-2,26,31,44,47,49,64-heptahydroxy-21,35,38,54,56,59-hexaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46,48,50,62,65-henicosaene-52-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1498.4352 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1499.4425 295.8
[M+Na]+ 1521.4244 309.9
[M-H]- 1497.4279 294.5
[M+NH4]+ 1516.4690 299.2
[M+K]+ 1537.3984 291.1
[M+H-H2O]+ 1481.4325 287.5
[M+HCOO]- 1543.4334 299.6
[M+CH3COO]- 1557.4491 300.5
[M+Na-2H]- 1519.4099 300.4
[M]+ 1498.4347 310.2
[M]- 1498.4357 310.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.